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	hartrees
Energy at 0K	-250.776476
Energy at 298.15K	-250.787762
HF Energy	-250.776476
Nuclear repulsion energy	239.759896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3476	3366	0.54
2	A	3147	3047	41.02
3	A	3122	3023	13.30
4	A	3067	2970	44.14
5	A	3038	2942	29.23
6	A	3028	2932	69.55
7	A	3013	2917	14.21
8	A	2985	2890	37.97
9	A	2977	2882	47.13
10	A	1708	1653	2.98
11	A	1498	1451	3.45
12	A	1489	1441	2.16
13	A	1483	1436	6.52
14	A	1476	1430	3.40
15	A	1420	1375	0.34
16	A	1387	1343	5.12
17	A	1363	1320	5.41
18	A	1350	1307	0.53
19	A	1323	1281	0.17
20	A	1257	1217	3.74
21	A	1206	1168	10.47
22	A	1190	1153	4.78
23	A	1112	1077	21.45
24	A	1105	1070	3.62
25	A	1041	1008	3.58
26	A	1005	973	5.56
27	A	1002	970	0.90
28	A	975	944	5.12
29	A	911	882	5.38
30	A	890	861	5.86
31	A	851	824	17.21
32	A	793	768	76.86
33	A	750	727	34.94
34	A	647	626	22.88
35	A	517	501	1.07
36	A	471	456	0.45
37	A	394	381	0.67
38	A	276	267	7.01
39	A	159	154	1.85

Atom	x (Å)	y (Å)	z (Å)
H1	-1.449	2.071	0.137
C2	-0.799	1.202	0.059
H3	0.949	2.352	-0.099
C4	0.519	1.355	-0.055
H5	2.333	0.378	0.534
H6	1.871	0.084	-1.129
C7	1.469	0.186	-0.113
H8	0.641	-1.111	1.400
H9	1.362	-1.983	0.053
C10	0.760	-1.108	0.312
H11	-2.320	-0.172	-0.578
H12	-1.854	-0.343	1.099
C13	-1.456	-0.158	0.093
H14	-0.489	-1.302	-1.284
N15	-0.572	-1.263	-0.273

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0870	2.4253	2.1023	4.1618	4.0708	3.4822	4.0110	4.9330	3.8749	2.5099	2.6296	2.2285	3.7830	3.4714
C2	1.0870		2.0983	1.3322	3.2733	3.1297	2.4915	3.0375	3.8489	2.7991	2.1465	2.1406	1.5105	2.8583	2.4981
H3	2.4253	2.0983		1.0861	2.4927	2.6567	2.2273	3.7864	4.3569	3.4897	4.1578	4.0688	3.4812	4.1015	3.9257
C4	2.1023	1.3322	1.0861		2.1430	2.1447	1.5076	2.8667	3.4446	2.5027	3.2663	3.1384	2.4926	3.0964	2.8450
H5	4.1618	3.2733	2.4927	2.1430		1.7507	1.0957	2.4141	2.5973	2.1748	4.8154	4.2860	3.8520	3.7535	3.4320
H6	4.0708	3.1297	2.6567	2.1447	1.7507		1.0977	3.0555	2.4340	2.1751	4.2354	4.3621	3.5530	2.7413	2.9177
C7	3.4822	2.4915	2.2273	1.5076	1.0957	1.0977		2.1583	2.1780	1.5360	3.8347	3.5771	2.9528	2.7243	2.5083
H8	4.0110	3.0375	3.7864	2.8667	2.4141	3.0555	2.1583		1.7590	1.0945	3.6831	2.6287	2.6493	2.9186	2.0722
H9	4.9330	3.8489	4.3569	3.4446	2.5973	2.4340	2.1780	1.7590		1.0925	4.1514	3.7590	3.3578	2.3825	2.0885
C10	3.8749	2.7991	3.4897	2.5027	2.1748	2.1751	1.5360	1.0945	1.0925		3.3405	2.8361	2.4219	2.0361	1.4630
H11	2.5099	2.1465	4.1578	3.2663	4.8154	4.2354	3.8347	3.6831	4.1514	3.3405		1.7491	1.0938	2.2645	2.0836
H12	2.6296	2.1406	4.0688	3.1384	4.2860	4.3621	3.5771	2.6287	3.7590	2.8361	1.7491		1.0983	2.9094	2.0923
C13	2.2285	1.5105	3.4812	2.4926	3.8520	3.5530	2.9528	2.6493	3.3578	2.4219	1.0938	1.0983		2.0348	1.4627
H14	3.7830	2.8583	4.1015	3.0964	3.7535	2.7413	2.7243	2.9186	2.3825	2.0361	2.2645	2.9094	2.0348		1.0147
N15	3.4714	2.4981	3.9257	2.8450	3.4320	2.9177	2.5083	2.0722	2.0885	1.4630	2.0836	2.0923	1.4627	1.0147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.349	H1	C2	C13	117.241
C2	C4	H3	120.041	C2	C4	C7	122.531
C2	C13	H11	109.990	C2	C13	H12	109.258
C2	C13	N15	114.314	H3	C4	C7	117.425
C4	C2	C13	122.410	C4	C7	H5	109.794
C4	C7	H6	109.814	C4	C7	C10	110.623
H5	C7	H6	105.915	H5	C7	C10	110.342
H6	C7	C10	110.246	C7	C10	H8	109.114
C7	C10	H9	110.782	C7	C10	N15	113.495
H8	C10	H9	107.083	H8	C10	N15	107.363
H9	C10	N15	108.754	C10	N15	C13	111.751
C10	N15	H14	109.187	H11	C13	H12	105.870
H11	C13	N15	108.319	H12	C13	N15	108.742
C13	N15	H14	109.099

All results from a given calculation for C₅H₉N (1,2,3,6-Tetrahydropyridine)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.089
2	C	-0.153
3	H	0.092
4	C	-0.127
5	H	0.055
6	H	0.062
7	C	-0.093
8	H	0.056
9	H	0.061
10	C	-0.031
11	H	0.062
12	H	0.065
13	C	-0.002
14	H	0.090
15	N	-0.224

	x	y	z	Total
	0.475	0.630	-0.465	0.916
CHELPG
AIM
ESP

	x	y	z
x	11.391	-0.071	-0.225
y	-0.071	9.460	0.032
z	-0.225	0.032	7.487

<r²>	147.103
(<r²>)^1/2	12.129

All results from a given calculation for C5H9N (1,2,3,6-Tetrahydropyridine)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (1,2,3,6-Tetrahydropyridine)